PubChemLite - Monastral blue (C32H20N8)

Structural Information

Molecular Formula

SMILES

C1=CC=C2/C/3=N/C4=C5C(=C(N4)/N=C/6\N/C(=N\C7=C8C(=C(N7)/N=C(/C2=C1)\N3)C=CC=C8)/C9=CC=CC=C69)C=CC=C5

InChI

InChI=1S/C32H20N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H4,33,34,35,36,37,38,39,40)

InChIKey

HXSHWAZHUIRQSW-UHFFFAOYSA-N

Compound name

(1Z,11Z,19Z,29Z)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	517.18838	177.7
[M+Na]+	539.17032	190.2
[M-H]-	515.17382	178.0
[M+NH4]+	534.21492	185.0
[M+K]+	555.14426	182.2
[M+H-H2O]+	499.17836	172.9
[M+HCOO]-	561.17930	186.3
[M+CH3COO]-	575.19495	184.6
[M+Na-2H]-	537.15577	183.2
[M]+	516.18055	184.6
[M]-	516.18165	184.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.18838

177.7

[M+Na]+

539.17032

190.2

[M-H]-

515.17382

178.0

[M+NH4]+

534.21492

185.0

[M+K]+

555.14426

182.2

[M+H-H2O]+

499.17836

172.9

[M+HCOO]-

561.17930

186.3

[M+CH3COO]-

575.19495

184.6

[M+Na-2H]-

537.15577

183.2

[M]+

516.18055

184.6

[M]-

516.18165

184.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Monastral blue

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe